3,3,3-trifluoro-2-[(5-methylpyrazol-1-yl)methyl]propanenitrile

C8H8F3N3 — CID 103368158

IUPAC3,3,3-trifluoro-2-[(5-methylpyrazol-1-yl)methyl]propanenitrile
SMILESCc1ccnn1CC(C#N)C(F)(F)F
InChIInChI=1S/C8H8F3N3/c1-6-2-3-13-14(6)5-7(4-12)8(9,10)11/h2-3,7H,5H2,1H3
InChIKeyZIFZVNWALZLIBG-UHFFFAOYSA-N
MW203.17 g/mol
LogP1.89
Rot. Bonds2

About 3,3,3-trifluoro-2-[(5-methylpyrazol-1-yl)methyl]propanenitrile

3,3,3-trifluoro-2-[(5-methylpyrazol-1-yl)methyl]propanenitrile (PubChem CID 103368158) has the molecular formula C8H8F3N3 and a molecular weight of 203.17 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(5-methylpyrazol-1-yl)methyl]propanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(5-methylpyrazol-1-yl)methyl]propanenitrile
PubChem CID103368158
Molecular FormulaC8H8F3N3
Molecular Weight203.17 g/mol
Exact Mass203.07
IUPAC Name3,3,3-trifluoro-2-[(5-methylpyrazol-1-yl)methyl]propanenitrile
SMILESCc1ccnn1CC(C#N)C(F)(F)F
InChIInChI=1S/C8H8F3N3/c1-6-2-3-13-14(6)5-7(4-12)8(9,10)11/h2-3,7H,5H2,1H3
InChIKeyZIFZVNWALZLIBG-UHFFFAOYSA-N
XLogP1.89
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.17
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(5-methylpyrazol-1-yl)methyl]propanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-[(5-methylpyrazol-1-yl)methyl]propanenitrile (CID 103368158) is 3,3,3-trifluoro-2-[(5-methylpyrazol-1-yl)methyl]propanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-[(5-methylpyrazol-1-yl)methyl]propanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-[(5-methylpyrazol-1-yl)methyl]propanenitrile is Cc1ccnn1CC(C#N)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(5-methylpyrazol-1-yl)methyl]propanenitrile?
The InChIKey is ZIFZVNWALZLIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N3/c1-6-2-3-13-14(6)5-7(4-12)8(9,10)11/h2-3,7H,5H2,1H3.
What are the key properties of 3,3,3-trifluoro-2-[(5-methylpyrazol-1-yl)methyl]propanenitrile?
3,3,3-trifluoro-2-[(5-methylpyrazol-1-yl)methyl]propanenitrile has a molecular weight of 203.17 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(5-methylpyrazol-1-yl)methyl]propanenitrile is sourced from PubChem (CID 103368158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).